2-bromo-3,7,7-trimethylcyclooct-2-en-1-one

C11H17BrO — CID 131870973

IUPAC2-bromo-3,7,7-trimethylcyclooct-2-en-1-one
SMILESCC1=C(Br)C(=O)CC(C)(C)CCC1
InChIInChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h4-7H2,1-3H3
InChIKeyCQJMZMZAUYVDKZ-UHFFFAOYSA-N
MW245.16 g/mol
LogP3.82
Rot. Bonds

About 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one

2-bromo-3,7,7-trimethylcyclooct-2-en-1-one (PubChem CID 131870973) has the molecular formula C11H17BrO and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one.

Molecular Properties

Compound Name2-bromo-3,7,7-trimethylcyclooct-2-en-1-one
PubChem CID131870973
Molecular FormulaC11H17BrO
Molecular Weight245.16 g/mol
Exact Mass244.05
IUPAC Name2-bromo-3,7,7-trimethylcyclooct-2-en-1-one
SMILESCC1=C(Br)C(=O)CC(C)(C)CCC1
InChIInChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h4-7H2,1-3H3
InChIKeyCQJMZMZAUYVDKZ-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3,7,7-trimethylcyclooct-2-en-1-one
CID 72732904
3,3-dimethylcycloheptan-1-one
CID 12702041
2,3,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 115483109
methane;1,2,4,4-tetramethylcyclohexene
CID 153358945
1,1-dimethyl-3-methylidenecyclohexane;ethane
CID 91238646
6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane
CID 142014547
[(5aS,10aR)-5a,9,10a-trimethyl-3-oxo-2,5,6,7,8,10-hexahydro-1H-benzo[g]azulen-4-yl] acetate
CID 95565272
4,4-dimethylcyclononan-1-one
CID 123139927
3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 115484967
1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 63513699
5,5-dimethylazepan-3-one
CID 82594303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one?
The IUPAC name of 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one (CID 131870973) is 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one.
What is the SMILES notation for 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one?
The canonical SMILES for 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one is CC1=C(Br)C(=O)CC(C)(C)CCC1.
What is the InChIKey of 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one?
The InChIKey is CQJMZMZAUYVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h4-7H2,1-3H3.
What are the key properties of 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one?
2-bromo-3,7,7-trimethylcyclooct-2-en-1-one has a molecular weight of 245.16 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one is sourced from PubChem (CID 131870973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).